16084458 -OEChem-05092407543D 47 51 0 0 0 0 0 0 0999 V2000 -2.7533 -0.7230 -1.5233 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4916 0.9430 0.3341 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2222 -1.1712 -0.2965 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9803 0.7574 0.1247 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4262 0.6781 0.3743 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6090 -0.0524 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7588 0.4325 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1819 0.1552 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5638 -0.8883 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3434 -0.3018 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3331 0.5759 -0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6507 0.1977 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5786 0.5545 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0201 0.9955 0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3566 -0.5659 -0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6268 1.0759 0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6824 -1.7107 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9617 0.1349 -0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0237 -0.3663 -0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2466 1.2755 0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1223 0.1626 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6078 1.9266 -0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0846 -1.6641 0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9092 1.5602 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9588 -1.1668 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6609 -0.6801 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8934 2.4177 -0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1004 -2.5219 0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3861 -2.0308 0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2657 1.8935 0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1334 2.0296 0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 -1.2860 -1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2397 1.6443 1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5656 -2.7448 -0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5960 -0.9606 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1736 1.9937 1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2968 1.4446 0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8326 2.6106 -0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0955 -2.0939 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9068 1.9660 0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8271 -1.8009 -0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6731 -0.3180 0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1073 3.4689 -0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8867 -3.5729 0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1762 -2.6989 1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2308 0.0851 0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5538 1.6392 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 30 1 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 4 13 1 0 0 0 0 4 18 1 0 0 0 0 4 37 1 0 0 0 0 5 21 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 23 2 0 0 0 0 11 18 1 0 0 0 0 11 22 2 0 0 0 0 12 24 1 0 0 0 0 12 26 2 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 14 31 1 0 0 0 0 15 19 1 0 0 0 0 15 32 1 0 0 0 0 16 20 2 0 0 0 0 16 33 1 0 0 0 0 17 25 2 0 0 0 0 17 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 25 1 0 0 0 0 22 27 1 0 0 0 0 22 38 1 0 0 0 0 23 28 1 0 0 0 0 23 39 1 0 0 0 0 24 27 2 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 29 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 29 2 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 M END > 16084458 > 0.8 > 1 10 4 8 11 7 2 5 6 9 3 > 45 1 -0.57 11 0.09 13 0.12 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.54 19 -0.15 2 0.03 20 -0.15 21 0.1 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.27 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.4 47 0.4 5 -0.9 6 0.13 7 -0.15 8 0.05 9 0.23 > 4 > 11 1 1 acceptor 1 2 donor 1 4 donor 1 5 cation 1 5 donor 3 2 3 6 cation 5 2 3 6 7 9 rings 6 10 11 12 22 24 27 rings 6 10 12 23 26 28 29 rings 6 7 9 14 17 21 25 rings 6 8 13 15 16 19 20 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 00F56DEA00000001 > 99.8589 > 55.956 > 10 15 18202283610724804087 100830 39 18410292476506644249 102385 1 15694305434720203974 10299344 5 17966970517125086266 10319926 262 18410843366349680393 11135926 11 18272077280372785526 11181472 205 12463305704361846570 11315181 36 17918274234654483545 11524674 6 17418094339121910639 11719270 70 18060135402165621110 12082328 90 18408319964950573925 12089408 11 17167861955338830380 12091667 2 18060133237554435549 1361 4 18187362086853565290 13885169 127 18408041797367712785 14118638 360 14707195588083041632 14251764 18 17989767804300561014 14251764 46 17749389260663490125 14344974 204 18198064888137733671 14617042 71 16127797700473207848 14856354 85 17822296799376915855 14933364 13 18410855451638778860 15021287 119 17385449838792442605 15183329 4 16630805500065873476 15247644 1 16153707622439567122 15352257 5 18334576836836277923 15419008 91 18338217319983874828 15461852 350 18260838094241124500 15510794 2 18341895173197802782 1577012 14 16950555550334243801 15849732 13 18412262831244528884 15980000 95 14692568832233329586 17093844 174 18333731304489865921 17686467 74 17676773174891003181 18335252 98 18411984667977727250 18608769 82 18411138060803535683 19611394 137 18339929319991359393 20105231 36 17917718998325442710 21150785 3 16732984236706093906 21267235 1 18131636665136965708 21623969 137 18060707182049440079 21792961 116 18131069298949887800 22224240 67 16877943837164588896 232437 2 18260829294523223314 23516275 137 17970924262598187555 23576562 1 11675461685065181683 249057 3 15936697046814462562 3178227 256 17775288283189600082 335352 9 17632287982276339557 335507 130 18410013277213377694 3418910 222 18338528511887032852 4073 2 18260271862400264059 4098825 35 18407760347791807185 4149490 64 18334571314558154234 4339292 15 18270955852291736695 44802255 64 17313652765240110783 54583773 228 18337116769648876404 57676310 188 17458340819294418186 58083652 198 16415189092342509785 5969126 39 15285349622748158943 6009941 240 18409449151092973121 6691757 9 14979957008474574367 67123 10 18333450959147504868 68570916 9 18262521523573027908 9953998 17 18408890621061793625 999808 66 18410859884567371739 > 571.01 29.24 2 0.9 25.92 0.29 0.05 4.8 -3.52 -3.69 -0.14 -0.41 0.03 1.96 > 1295.189 > 298.3 > 2 5 10 $$$$